1562482
  -OEChem-05221306382D

 44 46  0     0  0  0  0  0  0999 V2000
    8.9942    2.0068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    3.0245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    3.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -3.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -2.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1562482

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIQAAAADArhniY+yPLIFACoAzT3TACCgCA1ByAI2CEobtgIJvrB99mGNYhm0AHI6ceY2eOeDAACAAIDAAAYAAQABAYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 7-chloro-4-(3-chloro-4-methyl-anilino)-8-methyl-quinoline-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-4-(3-chloro-4-methylanilino)-8-methyl-3-quinolinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 7-chloro-4-(3-chloro-4-methylanilino)-8-methylquinoline-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 7-chloranyl-4-[(3-chloranyl-4-methyl-phenyl)amino]-8-methyl-quinoline-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-4-(3-chloro-4-methyl-anilino)-8-methyl-quinoline-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18Cl2N2O2/c1-4-26-20(25)15-10-23-18-12(3)16(21)8-7-14(18)19(15)24-13-6-5-11(2)17(22)9-13/h5-10H,4H2,1-3H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
YQIXOUVHEZDPCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
388.074533

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18Cl2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
389.27512

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CN=C2C(=C(C=CC2=C1NC3=CC(=C(C=C3)C)Cl)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CN=C2C(=C(C=CC2=C1NC3=CC(=C(C=C3)C)Cl)Cl)C

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.074533

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  14  8
12  16  8
13  19  8
13  20  8
14  16  8
19  22  8
20  23  8
21  22  8
21  23  8
6  15  8
6  9  8
7  12  8
7  8  8
7  9  8
8  10  8
9  11  8

$$$$